GENERAL INFO

Title: 000237626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClN3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1215.88819555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8157 2.9631 -0.3207 4.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9156 -61.5424 -75.1308 0.3156 0.3165 -0.4756

JOB |

Energies

Energy Value Units
SCF Done: -1215.88821921 Eh
Zero-point correction 0.110276 Eh
Thermal correction to Energy 0.120566 Eh
Thermal correction to Enthalpy 0.121510 Eh
Thermal correction to Gibbs Free Energy 0.073640 Eh
Sum of electronic and zero-point Energies -1215.777943 Eh
Sum of electronic and thermal Energies -1215.767654 Eh
Sum of electronic and thermal Enthalpies -1215.766709 Eh
Sum of electronic and thermal Free Energies -1215.814580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0806 2.7056 0.0049 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5129 -60.1414 -75.1854 -1.6763 -0.0260 0.0044

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